(3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate

C8H11F3INO2 — CID 170019521

IUPAC(3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate
SMILESC=C(CNC)C(=O)OCC(I)C(F)(F)F
InChIInChI=1S/C8H11F3INO2/c1-5(3-13-2)7(14)15-4-6(12)8(9,10)11/h6,13H,1,3-4H2,2H3
InChIKeyXNMPQZJPTHIEMH-UHFFFAOYSA-N
MW337.08 g/mol
LogP1.67
Rot. Bonds5

About (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate

(3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate (PubChem CID 170019521) has the molecular formula C8H11F3INO2 and a molecular weight of 337.08 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate
PubChem CID170019521
Molecular FormulaC8H11F3INO2
Molecular Weight337.08 g/mol
Exact Mass336.98
IUPAC Name(3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate
SMILESC=C(CNC)C(=O)OCC(I)C(F)(F)F
InChIInChI=1S/C8H11F3INO2/c1-5(3-13-2)7(14)15-4-6(12)8(9,10)11/h6,13H,1,3-4H2,2H3
InChIKeyXNMPQZJPTHIEMH-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.08
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate?
The IUPAC name of (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate (CID 170019521) is (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate.
What is the SMILES notation for (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate?
The canonical SMILES for (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate is C=C(CNC)C(=O)OCC(I)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate?
The InChIKey is XNMPQZJPTHIEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3INO2/c1-5(3-13-2)7(14)15-4-6(12)8(9,10)11/h6,13H,1,3-4H2,2H3.
What are the key properties of (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate?
(3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate has a molecular weight of 337.08 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-iodopropyl) 2-(methylaminomethyl)prop-2-enoate is sourced from PubChem (CID 170019521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).